ethyl 1-(4-chlorophenyl)-5-methyl-3-phenyl-1H-pyrazole-4-carboxylate | 1346003-68-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 1-(4-chlorophenyl)-5-methyl-3-phenyl-1H-pyrazole-4-carboxylate
• 英文别名: Ethyl 1-(4-chlorophenyl)-5-methyl-3-phenylpyrazole-4-carboxylate
• CAS: 1346003-68-6
• 化学式: C₁₉H₁₇ClN₂O₂
• 分子量: 340.809
• InChiKey: KRPDMWYFLYYACJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-丁炔酸乙酯 、 benzaldehyde-p-chlorophenylhydrazone 在 mercury(II) diacetate 作用下， 以 乙醇 为溶剂， 反应 1.5h， 生成 ethyl 1-(4-chlorophenyl)-5-methyl-3-phenyl-1H-pyrazole-4-carboxylate
  参考文献：
  名称：

  One-Pot Tandem Synthesis of Tetrasubstituted Pyrazoles via 1,3-Dipolar Cycloaddition Between Aryl Hydrazones and Ethyl But-2-ynoate

  摘要：

  1,3,4,5-Tetrasubstituted pyrazoles are rapidly and regioselectively synthesized in a one-pot, three-step sequence consisting of condensation, nitrilimine generation, and cycloaddition using mercuric acetate. Newly synthesized compounds were characterized by spectral studies. Regiochemistry of compounds 6a and 8a was determined as 1,4- and 1,5-regioisomers respectively by X-ray crystallography.

  DOI：

  10.1080/00397911.2014.891744

文献信息

• Regioselective Multicomponent Synthesis of Fully Substituted Pyrazoles and Bispyrazoles Catalyzed by Zinc Triflate
  作者：Iraj Mohammadpoor-Baltork、Ahmad Khosropour、Shirin Safaei、Majid Moghadam、Shahram Tangestaninejad、Valiollah Mirkhani

  DOI：10.1055/s-0030-1261202

  日期：2011.9

  A variety of fully substituted pyrazoles were easily prepared through a three-component condensation of aldehydes, arylhydrazines, and ethyl acetoacetate in the presence of catalytic amounts of zinc triflate [Zn(OTf)2] under solvent-free conditions. Selective synthesis of symmetrical and unsymmetrical bispyrazoles from dialdehydes in high yields can be considered as a notable advantage of this method.

  在无溶剂条件下，在催化量的三氟甲磺酸锌 [Zn(OTf)2] 存在下，通过醛、芳基肼和乙酰乙酸乙酯的三组分缩合，可以轻松制备各种完全取代的吡唑。从二醛中高产率选择性合成对称和不对称双吡唑可以被认为是该方法的显着优点。